MMsINC Database Search


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MMsINC code: MMs00494260

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S1\C(=N\CC)\N(CC)C(=O)CC1C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H23N3O2S/c1-3-18-17-20(4-2)15(21)12-14(23-17)16(22)19-11-10-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,19,22)/b18-17+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2098 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -3.87416	SlogP: 2.07517	Reactive groups: 0

Topological Properties
Globularity: 0.0407759	Sterimol/B1: 2.10493	Sterimol/B2: 3.1083	Sterimol/B3: 4.16814
Sterimol/B4: 7.60856	Sterimol/L: 18.8869

Surface and Volume Properties
Accessible surface: 623.669	Positive charged surface: 381.732	Negative charged surface: 241.937	Volume: 324.625
Hydrophobic surface: 457.101	Hydrophilic surface: 166.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.