MMsINC Database Search


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MMsINC code: MMs02384427

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N\N=C(\Cc1ccccc1)/C)c1ccc(N)cc1

InChI:

InChI=1/C15H17N3O2S/c1-12(11-13-5-3-2-4-6-13)17-18-21(19,20)15-9-7-14(16)8-10-15/h2-10,18H,11,16H2,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9075 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.60115	SlogP: 2.16567	Reactive groups: 0

Topological Properties
Globularity: 0.21701	Sterimol/B1: 2.1517	Sterimol/B2: 2.54588	Sterimol/B3: 6.75964
Sterimol/B4: 7.87022	Sterimol/L: 12.7906

Surface and Volume Properties
Accessible surface: 531.252	Positive charged surface: 302.14	Negative charged surface: 229.112	Volume: 282.75
Hydrophobic surface: 390.151	Hydrophilic surface: 141.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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.