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MMsINC code: MMs01211785

Type: Neutral
Formula: C₁₄H₂₁N₃O₂S₂

SMILES:

S1CC(=O)N(C(C(=O)NCCN(C)C)C)C1c1sccc1

InChI:

InChI=1/C14H21N3O2S2/c1-10(13(19)15-6-7-16(2)3)17-12(18)9-21-14(17)11-5-4-8-20-11/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,15,19)/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2425 kcal/mol

Physical Properties
Molecular Weight: 327.473 g/mol	logS: -2.65081	SlogP: 1.4839	Reactive groups: 0

Topological Properties
Globularity: 0.102318	Sterimol/B1: 2.06257	Sterimol/B2: 2.35931	Sterimol/B3: 5.20334
Sterimol/B4: 8.56585	Sterimol/L: 15.496

Surface and Volume Properties
Accessible surface: 564.101	Positive charged surface: 389.121	Negative charged surface: 174.98	Volume: 307
Hydrophobic surface: 452.171	Hydrophilic surface: 111.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01211786
COMGENEX-ZINC06832470