MMsINC Database Search


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MMsINC code: MMs01511441

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1c(n[nH]c1C)C

InChI:

InChI=1/C14H17N3O2S/c1-9-8-12-6-4-5-7-13(12)17(9)20(18,19)14-10(2)15-16-11(14)3/h4-7,9H,8H2,1-3H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8766 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -2.6962	SlogP: 2.16641	Reactive groups: 0

Topological Properties
Globularity: 0.160967	Sterimol/B1: 2.9957	Sterimol/B2: 4.19844	Sterimol/B3: 4.34527
Sterimol/B4: 6.89032	Sterimol/L: 12.112

Surface and Volume Properties
Accessible surface: 469.465	Positive charged surface: 276.634	Negative charged surface: 192.831	Volume: 268.125
Hydrophobic surface: 348.723	Hydrophilic surface: 120.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.