MMsINC Database Search


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MMsINC code: MMs00611600

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S=C1N(C)C(=O)C(=Cc2c3c(n(c2)CC)cccc3)C(=O)N1C

InChI:

InChI=1/C17H17N3O2S/c1-4-20-10-11(12-7-5-6-8-14(12)20)9-13-15(21)18(2)17(23)19(3)16(13)22/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1213 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.36352	SlogP: 2.5263	Reactive groups: 0

Topological Properties
Globularity: 0.103414	Sterimol/B1: 2.33605	Sterimol/B2: 2.45374	Sterimol/B3: 5.73149
Sterimol/B4: 7.70784	Sterimol/L: 14.7968

Surface and Volume Properties
Accessible surface: 549.154	Positive charged surface: 349.346	Negative charged surface: 194.474	Volume: 306.25
Hydrophobic surface: 409.594	Hydrophilic surface: 139.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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.