MMsINC Database Search


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MMsINC code: MMs00878499

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)N(CC)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H19N3O2S/c1-4-23(15-9-8-13(2)14(3)11-15)21(26)17-12-16-19(27-17)22-18-7-5-6-10-24(18)20(16)25/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.174 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -6.26967	SlogP: 4.60094	Reactive groups: 0

Topological Properties
Globularity: 0.0130958	Sterimol/B1: 2.0464	Sterimol/B2: 2.49424	Sterimol/B3: 3.47581
Sterimol/B4: 7.07519	Sterimol/L: 19.3876

Surface and Volume Properties
Accessible surface: 601.565	Positive charged surface: 328.858	Negative charged surface: 272.707	Volume: 345.625
Hydrophobic surface: 499.588	Hydrophilic surface: 101.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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.