MMsINC Database Search


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MMsINC code: MMs01991690

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nccn1-c1cc(cc(c1)C)C

InChI:

InChI=1/C20H19N3O3S/c1-13-7-14(2)9-16(8-13)23-6-5-21-20(23)27-11-19(24)22-15-3-4-17-18(10-15)26-12-25-17/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.643 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -6.22948	SlogP: 3.94864	Reactive groups: 0

Topological Properties
Globularity: 0.0465917	Sterimol/B1: 2.38457	Sterimol/B2: 2.38466	Sterimol/B3: 6.01922
Sterimol/B4: 9.38939	Sterimol/L: 19.7943

Surface and Volume Properties
Accessible surface: 661.393	Positive charged surface: 428.729	Negative charged surface: 232.664	Volume: 353
Hydrophobic surface: 508.618	Hydrophilic surface: 152.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.