MMsINC Database Search


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MMsINC code: MMs01569270

Type: Neutral
Formula: C₁₇H₂₀N₄O₃S

SMILES:

S(CC(=O)N1CCNC1=O)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C17H20N4O3S/c1-3-11(2)21-15(23)12-6-4-5-7-13(12)19-17(21)25-10-14(22)20-9-8-18-16(20)24/h4-7,11H,3,8-10H2,1-2H3,(H,18,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8117 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -4.43344	SlogP: 2.2134	Reactive groups: 0

Topological Properties
Globularity: 0.0697102	Sterimol/B1: 2.32302	Sterimol/B2: 2.6729	Sterimol/B3: 6.10379
Sterimol/B4: 9.28236	Sterimol/L: 15.1976

Surface and Volume Properties
Accessible surface: 592.627	Positive charged surface: 398.413	Negative charged surface: 194.214	Volume: 328.875
Hydrophobic surface: 412.374	Hydrophilic surface: 180.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.