MMsINC Database Search


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MMsINC code: MMs01236972

Type: Tautomer
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)-c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O3S/c1-15-7-10-17(11-8-15)28(25,26)23-16-9-12-19-18(13-16)22-14-24(19)20-5-3-4-6-21(20)27-2/h3-14,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9018 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -5.70859	SlogP: 4.14332	Reactive groups: 0

Topological Properties
Globularity: 0.0979518	Sterimol/B1: 2.54578	Sterimol/B2: 3.73507	Sterimol/B3: 4.95988
Sterimol/B4: 8.19156	Sterimol/L: 15.7226

Surface and Volume Properties
Accessible surface: 642.407	Positive charged surface: 387.322	Negative charged surface: 255.085	Volume: 359.75
Hydrophobic surface: 532.181	Hydrophilic surface: 110.226

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

search links for this molecule:

Parent related molecule:

MMs01236971
ENAMINE-ZINC00972653