MMsINC Database Search


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MMsINC code: MMs00468111

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S1CC2N(C1)C(=O)CN(CCc1c3c([nH]c1)cccc3)C2=O

InChI:

InChI=1/C16H17N3O2S/c20-15-8-18(16(21)14-9-22-10-19(14)15)6-5-11-7-17-13-4-2-1-3-12(11)13/h1-4,7,14,17H,5-6,8-10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1638 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.83803	SlogP: 1.45407	Reactive groups: 0

Topological Properties
Globularity: 0.0307178	Sterimol/B1: 2.62536	Sterimol/B2: 2.91612	Sterimol/B3: 2.96843
Sterimol/B4: 6.56318	Sterimol/L: 16.5959

Surface and Volume Properties
Accessible surface: 538.601	Positive charged surface: 327.662	Negative charged surface: 206.219	Volume: 290.625
Hydrophobic surface: 361.55	Hydrophilic surface: 177.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.