MMsINC Database Search


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MMsINC code: MMs01675864

Type: Neutral
Formula: C₂₁H₁₆N₄O₃S

SMILES:

s1cccc1C(=O)\C(=C\c1cc([N+](=O)[O-])c(NC)cc1)\c1[nH]c2c(n1)c
ccc2

InChI:

InChI=1/C21H16N4O3S/c1-22-17-9-8-13(12-18(17)25(27)28)11-14(20(26)19-7-4-10-29-19)21-23-15-5-2-3-6-16(15)24-21/h2-12,22H,1H3,(H,23,24)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.511 kcal/mol

Physical Properties
Molecular Weight: 404.45 g/mol	logS: -6.38588	SlogP: 4.9978	Reactive groups: 1

Topological Properties
Globularity: 0.0786467	Sterimol/B1: 2.55944	Sterimol/B2: 5.10853	Sterimol/B3: 5.30264
Sterimol/B4: 6.81566	Sterimol/L: 16.1345

Surface and Volume Properties
Accessible surface: 620.5	Positive charged surface: 325.943	Negative charged surface: 294.557	Volume: 356.625
Hydrophobic surface: 469.663	Hydrophilic surface: 150.837

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.