MMsINC Database Search


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MMsINC code: MMs02640116

Type: Neutral
Formula: C₁₆H₂₃N₃OS

SMILES:

S=C1NC(CC(N1CC(=O)NCc1ccccc1)C)(C)C

InChI:

InChI=1/C16H23N3OS/c1-12-9-16(2,3)18-15(21)19(12)11-14(20)17-10-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,17,20)(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8372 kcal/mol

Physical Properties
Molecular Weight: 305.446 g/mol	logS: -4.22463	SlogP: 2.3165	Reactive groups: 0

Topological Properties
Globularity: 0.0604861	Sterimol/B1: 2.3071	Sterimol/B2: 3.37771	Sterimol/B3: 4.19847
Sterimol/B4: 7.20576	Sterimol/L: 17.3514

Surface and Volume Properties
Accessible surface: 567.69	Positive charged surface: 348.04	Negative charged surface: 219.649	Volume: 304.75
Hydrophobic surface: 394.063	Hydrophilic surface: 173.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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.