MMsINC Database Search


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MMsINC code: MMs00404590

Type: Neutral
Formula: C₁₉H₂₉ClN₄O₃S

SMILES:

Clc1cc(S(=O)(=O)N(C)C)ccc1N1CCN(CC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H29ClN4O3S/c1-22(2)28(26,27)16-8-9-18(17(20)14-16)23-10-12-24(13-11-23)19(25)21-15-6-4-3-5-7-15/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9944 kcal/mol

Physical Properties
Molecular Weight: 428.985 g/mol	logS: -3.48792	SlogP: 2.7546	Reactive groups: 0

Topological Properties
Globularity: 0.0432421	Sterimol/B1: 2.69934	Sterimol/B2: 3.73392	Sterimol/B3: 5.43079
Sterimol/B4: 5.76242	Sterimol/L: 20.0809

Surface and Volume Properties
Accessible surface: 690.754	Positive charged surface: 495.166	Negative charged surface: 195.588	Volume: 392.625
Hydrophobic surface: 591.894	Hydrophilic surface: 98.86

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