MMsINC Database Search


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MMsINC code: MMs03198758

Type: Neutral
Formula: C₁₉H₁₆N₄O₃S₂

SMILES:

s1c2cc(ccc2nc1NC(=O)CSc1[nH]c2c(n1)cccc2)C(OCC)=O

InChI:

InChI=1/C19H16N4O3S2/c1-2-26-17(25)11-7-8-14-15(9-11)28-19(22-14)23-16(24)10-27-18-20-12-5-3-4-6-13(12)21-18/h3-9H,2,10H2,1H3,(H,20,21)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8142 kcal/mol

Physical Properties
Molecular Weight: 412.494 g/mol	logS: -7.41994	SlogP: 4.0801	Reactive groups: 0

Topological Properties
Globularity: 0.00234727	Sterimol/B1: 2.37586	Sterimol/B2: 2.37615	Sterimol/B3: 2.76761
Sterimol/B4: 5.98114	Sterimol/L: 24.9647

Surface and Volume Properties
Accessible surface: 693.446	Positive charged surface: 396.799	Negative charged surface: 296.647	Volume: 360.875
Hydrophobic surface: 472.05	Hydrophilic surface: 221.396

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.