MMsINC Database Search


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MMsINC code: MMs02315511

Type: Neutral
Formula: C₁₅H₂₁N₃S

SMILES:

S=C1NC(C=C(N1c1ccc(N(C)C)cc1)C)(C)C

InChI:

InChI=1/C15H21N3S/c1-11-10-15(2,3)16-14(19)18(11)13-8-6-12(7-9-13)17(4)5/h6-10H,1-5H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0507 kcal/mol

Physical Properties
Molecular Weight: 275.42 g/mol	logS: -4.08518	SlogP: 3.1295	Reactive groups: 0

Topological Properties
Globularity: 0.102689	Sterimol/B1: 2.3316	Sterimol/B2: 3.59519	Sterimol/B3: 3.65204
Sterimol/B4: 7.44676	Sterimol/L: 14.6995

Surface and Volume Properties
Accessible surface: 520.429	Positive charged surface: 366.535	Negative charged surface: 153.894	Volume: 282.5
Hydrophobic surface: 403.556	Hydrophilic surface: 116.873

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